Summary

IMPPAT Phytochemical identifier: IMPHY000630

Phytochemical name: Withasomidienone

Synonymous chemical names:
withasomidienone

Chemical structure information

SMILES:
OCC1=C(C)C[C@@H](OC1=O)[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C

InChI:
InChI=1S/C28H38O4/c1-16-13-25(32-26(31)21(16)15-29)17(2)22-7-8-23-20-6-5-18-14-19(30)9-11-27(18,3)24(20)10-12-28(22,23)4/h9,11,14,17,20,22-25,29H,5-8,10,12-13,15H2,1-4H3/t17-,20-,22+,23-,24-,25+,27-,28+/m0/s1

InChIKey:
XMNAPEWXZUEFBD-RLTHKSDDSA-N

DeepSMILES:
OCC=CC)C[C@@H]OC6=O)))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CC=O)C=C[C@]%106C))))))))))))))))))C

Functional groups:
CC1=C(C)C(=O)OCC1, CC1=CC(=O)C=CC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=C1)CCC1C2CCC2C(CC3CC=CC(=O)O3)CCC21

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(CC4CCCC(O)O4)CCC23)C1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C4CCC(C)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.164

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Chemical structure download